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Add an MD totorial
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@@ -25,6 +25,12 @@ Our :any:`showcase notebook <showcase_notebook>`
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walks users through how to use the main components of OpenFE to create a
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relative binding free energy calculation.
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MD protocol tutorial
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-------------------
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The :any:`MD protocol <md_tutorial>`
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tutorial walks users through how to run an MD simulation of benzene bound to
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T4-lysozyme L99A in OpenFE.
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.. toctree::
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:maxdepth: 1
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@@ -33,3 +39,4 @@ relative binding free energy calculation.
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rbfe_cli_tutorial
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rbfe_python_tutorial
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showcase_notebook
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md_tutorial
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6
docs/tutorials/md_tutorial.nblink
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6
docs/tutorials/md_tutorial.nblink
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@@ -0,0 +1,6 @@
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{
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"path": "../ExampleNotebooks/openmm_md/plain_md.ipynb",
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"extra-media": [
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"../ExampleNotebooks/openmm_rbfe/assets/",
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]
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}
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